tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

C38H49FN6O5 — CID 67536380

IUPACtert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(NC(=O)c4ccn(C)n4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C38H49FN6O5/c1-25-30-11-7-12-31(39)35(30)45(19-9-21-49-6)34(25)27-10-8-18-44(24-27)33(46)23-29(41-37(48)50-38(2,3)4)22-26-13-15-28(16-14-26)40-36(47)32-17-20-43(5)42-32/h7,11-17,20,27,29H,8-10,18-19,21-24H2,1-6H3,(H,40,47)(H,41,48)/t27?,29-/m1/s1
InChIKeyGBBIQODYMMFMKZ-ZBAATNBSSA-N
MW688.85 g/mol
LogP6.34
Rot. Bonds12

About tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 67536380) has the molecular formula C38H49FN6O5 and a molecular weight of 688.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID67536380
Molecular FormulaC38H49FN6O5
Molecular Weight688.85 g/mol
Exact Mass688.37
IUPAC Nametert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(NC(=O)c4ccn(C)n4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C38H49FN6O5/c1-25-30-11-7-12-31(39)35(30)45(19-9-21-49-6)34(25)27-10-8-18-44(24-27)33(46)23-29(41-37(48)50-38(2,3)4)22-26-13-15-28(16-14-26)40-36(47)32-17-20-43(5)42-32/h7,11-17,20,27,29H,8-10,18-19,21-24H2,1-6H3,(H,40,47)(H,41,48)/t27?,29-/m1/s1
InChIKeyGBBIQODYMMFMKZ-ZBAATNBSSA-N
XLogP6.34
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate (CID 67536380) is tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(NC(=O)c4ccn(C)n4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21.
What is the InChIKey of tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is GBBIQODYMMFMKZ-ZBAATNBSSA-N. The full InChI is InChI=1S/C38H49FN6O5/c1-25-30-11-7-12-31(39)35(30)45(19-9-21-49-6)34(25)27-10-8-18-44(24-27)33(46)23-29(41-37(48)50-38(2,3)4)22-26-13-15-28(16-14-26)40-36(47)32-17-20-43(5)42-32/h7,11-17,20,27,29H,8-10,18-19,21-24H2,1-6H3,(H,40,47)(H,41,48)/t27?,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 688.85 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67536380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).